1,1,1,3,3-pentafluoropropan-2-yl fluoranesulfonate

• ChemBase ID: 99307
• Molecular Formular: C3H2F6O3S
• Molecular Mass: 232.1015992
• Monoisotopic Mass: 231.96288424
• SMILES: O(S(=O)(=O)F)C(C(F)(F)F)C(F)F
• Canonical SMILES: FC(C(C(F)(F)F)OS(=O)(=O)F)F
• InChI: InChI=1S/C3H2F6O3S/c4-2(5)1(3(6,7)8)12-13(9,10)11/h1-2H
• InChIKey: HMFXCJZFHUKHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3-pentafluoropropan-2-yl fluoranesulfonate
• IUPAC Traditional name: 1,1,1,3,3-pentafluoropropan-2-yl fluoranesulfonate
• Synonyms: 1,1,1,3,3-Pentafluoroprop-2-yl sulphurofluoridoate; 1-(Difluoromethyl)-2,2,2-trifluoroethyl fluorosulphate; 1H,2H-Perfluoroisopropyl fluorosulphonate

Database IDs

• PubChem SID: 162105258
• PubChem CID: 45075695

CALCULATED PROPERTIES

• Acid pKa: 15.562534
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4954149
• LogD (pH = 7.4): 1.4954149
• Log P: 1.4954149
• Molar Refractivity: 26.8705 cm^3
• Polarizability: 11.420391 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant